3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-5.1936 -0.3741 -0.1379 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5882 -0.6477 1.5921 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4050 -0.3358 -0.5745 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3573 -1.7758 -1.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9473 -1.9126 1.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9041 -1.7844 -0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5554 0.0949 0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3546 0.9460 -0.2415 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8086 0.1448 0.3957 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3196 1.5747 0.7540 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3561 0.1059 0.1881 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8563 1.2022 -0.7899 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2305 1.5926 0.8930 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0056 -0.4117 -0.8071 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8431 2.6275 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3591 2.5833 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8937 -1.2837 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8946 0.9863 -0.3607 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6534 -2.4767 0.1362 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1744 -2.4936 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3851 1.2391 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 2.9887 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1268 -3.9011 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7383 0.1551 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9427 0.4049 -1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2332 0.2350 1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4626 0.5161 -1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7261 1.8328 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8075 0.3124 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4563 0.9944 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4055 0.9521 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2211 0.1459 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5627 3.6336 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4039 2.4901 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6806 3.3417 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8077 2.8582 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9548 -1.3550 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8597 -1.3754 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6434 1.5998 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6158 -3.3812 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3949 -2.5675 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7253 3.6607 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8000 2.9451 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1748 3.4375 2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7063 2.0728 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8550 1.3613 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7748 0.3236 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5724 -4.3992 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3181 -4.4991 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0417 -3.8913 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2824 0.5257 1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 -0.8956 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6538 -0.6429 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5696 0.9718 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4961 -0.3681 2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5445 1.2687 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7815 1.5606 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8765 0.1006 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
4 14 1 0 0 0 0
4 19 1 0 0 0 0
5 19 1 0 0 0 0
8 18 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 30 1 0 0 0 0
13 18 1 0 0 0 0
13 22 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,4-thiazinane 1,1-dioxide
4.2 InChl
InChI=1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-,19-/m1/s1
4.3 InChlKey
FDMUNKXWYMSZIR-NQWKWHCYSA-N
4.4 Canonical SMILES
CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)N5CCS(=O)(=O)CC5)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)N5CCS(=O)(=O)CC5)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
